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Journal of Chemical Information and Modeling|December 23, 2024
Incorporation of Ligand Charge and Metal Oxidation State Considerations into the Computational Solvent Removal and Activation of Experimental Crystal Structures Preceding Molecular SimulationMarco Gibaldi, Anna Kapeliukha, Andrew White, et al.Molecular Diversity|May 24, 2022
Creation of targeted compound libraries based on 3D shape recognitionAndrii Kyrylchuk, Iryna Kravets, Anton Cherednichenko, et al.Chemical Science|February 3, 2025
MOSAEC-DB: a comprehensive database of experimental metal-organic frameworks with verified chemical accuracy suitable for molecular simulationsMarco Gibaldi, Anna Kapeliukha, Andrew White, et al.Journal of Chemical Information and Modeling|September 26, 2025
Freedom Space 3.0: ML-Assisted Selection of Synthetically Accessible Small MoleculesAnna Kapeliukha, Serhii Hlotov, Mykola Protopopov, et al.Molecular Informatics|August 22, 2024
The freedom space - a new set of commercially available molecules for hit discoveryMykola V Protopopov, Valentyna V Tararina, Fanny Bonachera, et al.Pageof 1